methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

C30H23BrN2O5S — CID 3580852

IUPACmethyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(Br)cc12
InChIInChI=1S/C30H23BrN2O5S/c1-36-20-9-4-17(5-10-20)24-16-39-29(27(24)30(35)38-3)33-28(34)23-15-26(18-6-11-21(37-2)12-7-18)32-25-13-8-19(31)14-22(23)25/h4-16H,1-3H3,(H,33,34)
InChIKeyQROMTCIKSABULL-UHFFFAOYSA-N
MW603.49 g/mol
LogP7.45
Rot. Bonds7

About methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 3580852) has the molecular formula C30H23BrN2O5S and a molecular weight of 603.49 g/mol. Its IUPAC name is methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
PubChem CID3580852
Molecular FormulaC30H23BrN2O5S
Molecular Weight603.49 g/mol
Exact Mass602.05
IUPAC Namemethyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(Br)cc12
InChIInChI=1S/C30H23BrN2O5S/c1-36-20-9-4-17(5-10-20)24-16-39-29(27(24)30(35)38-3)33-28(34)23-15-26(18-6-11-21(37-2)12-7-18)32-25-13-8-19(31)14-22(23)25/h4-16H,1-3H3,(H,33,34)
InChIKeyQROMTCIKSABULL-UHFFFAOYSA-N
XLogP7.45
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.49
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4516643
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3318872
ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3483390
methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3554815
methyl 4-(4-bromophenyl)-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 3266611
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669
propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate
CID 4650685
methyl 4-(4-methylphenyl)-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4167519
methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 3512596
propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 1379079
methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 3576372
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241799

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 3580852) is methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(Br)cc12.
What is the InChIKey of methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The InChIKey is QROMTCIKSABULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN2O5S/c1-36-20-9-4-17(5-10-20)24-16-39-29(27(24)30(35)38-3)33-28(34)23-15-26(18-6-11-21(37-2)12-7-18)32-25-13-8-19(31)14-22(23)25/h4-16H,1-3H3,(H,33,34).
What are the key properties of methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 603.49 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3580852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).